4X7J
Co-crystal Structure of PERK with 2-amino-N-[4-methoxy-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 22-ID |
Synchrotron site | APS |
Beamline | 22-ID |
Temperature [K] | 80 |
Detector technology | IMAGE PLATE |
Collection date | 2009-06-22 |
Detector | MAR scanner 300 mm plate |
Wavelength(s) | 1.0 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 81.020, 81.020, 127.617 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.640 - 2.300 |
R-factor | 0.1964 |
Rwork | 0.195 |
R-free | 0.22510 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4x7h |
RMSD bond length | 0.005 |
RMSD bond angle | 0.964 |
Data scaling software | SCALEPACK |
Phasing software | REFMAC |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.380 |
High resolution limit [Å] | 2.300 | 4.950 | 2.300 |
Rmerge | 0.067 | 0.039 | 0.552 |
Total number of observations | 108208 | ||
Number of reflections | 19528 | ||
<I/σ(I)> | 13.1 | ||
Completeness [%] | 99.6 | 97.1 | 99.8 |
Redundancy | 5.5 | 5.2 | 5.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 0.6M Na/K Tartrate |